N-[4-hydroxy-3-(2-hydroxyphenyl)phenyl]-2-nitrobenzenesulfonamide

C18H14N2O6S — CID 44579283

IUPACN-[4-hydroxy-3-(2-hydroxyphenyl)phenyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(O)c(-c2ccccc2O)c1
InChIInChI=1S/C18H14N2O6S/c21-16-7-3-1-5-13(16)14-11-12(9-10-17(14)22)19-27(25,26)18-8-4-2-6-15(18)20(23)24/h1-11,19,21-22H
InChIKeyXEEQFIZLJXQIDE-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.47
Rot. Bonds5

About N-[4-hydroxy-3-(2-hydroxyphenyl)phenyl]-2-nitrobenzenesulfonamide

N-[4-hydroxy-3-(2-hydroxyphenyl)phenyl]-2-nitrobenzenesulfonamide (PubChem CID 44579283) has the molecular formula C18H14N2O6S and a molecular weight of 386.39 g/mol. Its IUPAC name is N-[4-hydroxy-3-(2-hydroxyphenyl)phenyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(2-hydroxyphenyl)phenyl]-2-nitrobenzenesulfonamide
PubChem CID44579283
Molecular FormulaC18H14N2O6S
Molecular Weight386.39 g/mol
Exact Mass386.06
IUPAC NameN-[4-hydroxy-3-(2-hydroxyphenyl)phenyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(O)c(-c2ccccc2O)c1
InChIInChI=1S/C18H14N2O6S/c21-16-7-3-1-5-13(16)14-11-12(9-10-17(14)22)19-27(25,26)18-8-4-2-6-15(18)20(23)24/h1-11,19,21-22H
InChIKeyXEEQFIZLJXQIDE-UHFFFAOYSA-N
XLogP3.47
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(2-hydroxyphenyl)phenyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-(2-hydroxyphenyl)phenyl]-2-nitrobenzenesulfonamide (CID 44579283) is N-[4-hydroxy-3-(2-hydroxyphenyl)phenyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(2-hydroxyphenyl)phenyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(2-hydroxyphenyl)phenyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(O)c(-c2ccccc2O)c1.
What is the InChIKey of N-[4-hydroxy-3-(2-hydroxyphenyl)phenyl]-2-nitrobenzenesulfonamide?
The InChIKey is XEEQFIZLJXQIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6S/c21-16-7-3-1-5-13(16)14-11-12(9-10-17(14)22)19-27(25,26)18-8-4-2-6-15(18)20(23)24/h1-11,19,21-22H.
What are the key properties of N-[4-hydroxy-3-(2-hydroxyphenyl)phenyl]-2-nitrobenzenesulfonamide?
N-[4-hydroxy-3-(2-hydroxyphenyl)phenyl]-2-nitrobenzenesulfonamide has a molecular weight of 386.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(2-hydroxyphenyl)phenyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 44579283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).